material

P2O5

ID:

mp-2173

DOI:

10.17188/1197141


Tags: Phosphorus(V) oxide - o' Phosphorus(V) oxide - III Phosphorus(V) oxide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.453 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.68 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
P2O5
Band Gap
4.837 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.002 182.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.003 219.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.003 109.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.005 219.0
C (mp-48) <1 0 1> <0 1 0> 0.006 238.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.008 213.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.009 182.5
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.012 279.6
Mg (mp-153) <1 1 1> <0 0 1> 0.013 182.5
Ni (mp-23) <1 1 1> <0 0 1> 0.015 255.5
C (mp-48) <0 0 1> <0 0 1> 0.021 255.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.021 109.5
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.025 80.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.027 190.7
MgO (mp-1265) <1 1 0> <0 1 0> 0.029 333.7
CdWO4 (mp-19387) <1 0 1> <0 1 1> 0.029 180.1
AlN (mp-661) <1 0 1> <0 1 1> 0.029 180.1
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.035 300.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.039 142.6
Ni (mp-23) <1 1 0> <0 1 1> 0.041 120.1
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.042 142.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.045 213.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.045 255.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.047 219.0
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.047 257.3
TiO2 (mp-390) <1 0 1> <1 1 1> 0.051 279.6
GaN (mp-804) <1 1 1> <0 0 1> 0.054 182.5
InAs (mp-20305) <1 0 0> <0 1 1> 0.057 300.2
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.063 300.2
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.064 213.9
Ni (mp-23) <1 0 0> <0 1 1> 0.073 300.2
CdS (mp-672) <1 1 1> <1 0 0> 0.074 213.9
GaN (mp-804) <1 0 0> <0 1 0> 0.076 286.1
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.081 240.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.084 171.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.088 95.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.094 255.5
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.099 213.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.099 219.0
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.101 238.4
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.102 213.9
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.105 109.5
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.106 238.4
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.109 213.9
LaF3 (mp-905) <1 0 0> <0 0 1> 0.109 109.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.110 182.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.110 238.4
SiC (mp-11714) <1 1 1> <1 1 1> 0.111 279.6
Si (mp-149) <1 0 0> <0 0 1> 0.112 182.5
Ga2O3 (mp-886) <1 0 -1> <0 1 1> 0.113 300.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
66 7 27 0 0 0
7 40 16 0 0 0
27 16 226 0 0 0
0 0 0 30 0 0
0 0 0 0 45 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
16.1 -2.1 -1.8 0 0 0
-2.1 25.9 -1.6 0 0 0
-1.8 -1.6 4.7 0 0 0
0 0 0 33.7 0 0
0 0 0 0 22.4 0
0 0 0 0 0 56.3
Shear Modulus GV
37 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
2.50
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: O P
Final Energy/Atom
-7.0209 eV
Corrected Energy
-210.6302 eV
-210.6302 eV = -196.5844 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 654026
  • 79698
  • 16611
  • 29045

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)